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Reseach Article

Effects of Easy Hybrid Parallelization with CUDA for OpenMX

by Jae-hyeon Parq, Erik Sevre, Sang-mook Lee
International Journal of Computer Applications
Foundation of Computer Science (FCS), NY, USA
Volume 98 - Number 13
Year of Publication: 2014
Authors: Jae-hyeon Parq, Erik Sevre, Sang-mook Lee

Jae-hyeon Parq, Erik Sevre, Sang-mook Lee . Effects of Easy Hybrid Parallelization with CUDA for OpenMX. International Journal of Computer Applications. 98, 13 ( July 2014), 20-27. DOI=10.5120/17244-7580

@article{ 10.5120/17244-7580,
author = { Jae-hyeon Parq, Erik Sevre, Sang-mook Lee },
title = { Effects of Easy Hybrid Parallelization with CUDA for OpenMX },
journal = { International Journal of Computer Applications },
issue_date = { July 2014 },
volume = { 98 },
number = { 13 },
month = { July },
year = { 2014 },
issn = { 0975-8887 },
pages = { 20-27 },
numpages = {9},
url = { },
doi = { 10.5120/17244-7580 },
publisher = {Foundation of Computer Science (FCS), NY, USA},
address = {New York, USA}
%0 Journal Article
%1 2024-02-06T22:26:07.620972+05:30
%A Jae-hyeon Parq
%A Erik Sevre
%A Sang-mook Lee
%T Effects of Easy Hybrid Parallelization with CUDA for OpenMX
%J International Journal of Computer Applications
%@ 0975-8887
%V 98
%N 13
%P 20-27
%D 2014
%I Foundation of Computer Science (FCS), NY, USA

A MPI-friendly density functional theory (DFT) source code was modified within hybrid parallelization including CUDA. The objective is to find out how simple conversions within the hybrid parallelization with mid-range GPUs affect DFT code not originally suitable to CUDA. Several rules of hybrid parallelization for numerical-atomic-orbital (NAO) DFT codes were settled. The test was performed on a magnetite material system with OpenMX code by utilizing a hardware system containing 2 Xeon E5606 CPUs and 2 Quadro 4000 GPUs. 3-way hybrid routines obtained a speedup of 7. 55 while 2-way hybrid speedup by 10. 94. GPUs with CUDA complement the efficiency of OpenMP and compensate CPUs' excessive competition within MPI.

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Index Terms

Computer Science
Information Sciences


MPI CUDA OpenMP electronic structure graphical processing unit pseudo-atomic-orbital